N-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide

C22H31N5O5 — CID 25126366

IUPACN-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide
SMILESCCC(=O)Nc1nc(N(C)CCCNC(=O)C2CCCO2)nc2cc(OC)c(OC)cc12
InChIInChI=1S/C22H31N5O5/c1-5-19(28)25-20-14-12-17(30-3)18(31-4)13-15(14)24-22(26-20)27(2)10-7-9-23-21(29)16-8-6-11-32-16/h12-13,16H,5-11H2,1-4H3,(H,23,29)(H,24,25,26,28)
InChIKeyHEHTZFXXTFLEPN-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.12
Rot. Bonds10

About N-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide

N-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide (PubChem CID 25126366) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide
PubChem CID25126366
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC NameN-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide
SMILESCCC(=O)Nc1nc(N(C)CCCNC(=O)C2CCCO2)nc2cc(OC)c(OC)cc12
InChIInChI=1S/C22H31N5O5/c1-5-19(28)25-20-14-12-17(30-3)18(31-4)13-15(14)24-22(26-20)27(2)10-7-9-23-21(29)16-8-6-11-32-16/h12-13,16H,5-11H2,1-4H3,(H,23,29)(H,24,25,26,28)
InChIKeyHEHTZFXXTFLEPN-UHFFFAOYSA-N
XLogP2.12
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide (CID 25126366) is N-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide is CCC(=O)Nc1nc(N(C)CCCNC(=O)C2CCCO2)nc2cc(OC)c(OC)cc12.
What is the InChIKey of N-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide?
The InChIKey is HEHTZFXXTFLEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-5-19(28)25-20-14-12-17(30-3)18(31-4)13-15(14)24-22(26-20)27(2)10-7-9-23-21(29)16-8-6-11-32-16/h12-13,16H,5-11H2,1-4H3,(H,23,29)(H,24,25,26,28).
What are the key properties of N-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide?
N-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6,7-dimethoxy-4-(propanoylamino)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide is sourced from PubChem (CID 25126366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).